Basic information
- CAS
568-75-2- Standard SMILES
Cc1c2ccccc2c(CO)c2ccc3ccccc3c12- InChIKey
JCBBZYDVQJQMMB-UHFFFAOYSA-N- Molecular formula
- C20H16O
- Average molar mass
- 272.3 g/mol
- Monoisotopic mass
- 272.12011513
Overview
7-Hydroxymethyl-12-methylbenz[a]anthracene is a member of phenanthrenes.
Names & identifiers
- Preferred name
- 12-Methylbenz(a)anthracene-7-methanol
- IUPAC
- (12-methylbenzo[a]anthracen-7-yl)methanol
- English name
- 7-hydroxymethyl-12-methylbenz(a)anthracene
- Molecular formula
- C20H16O
- Molecular weight
- 272.34
Names & synonyms
568-75-27-Hydroxymethyl-12-methylbenz[a]anthracene7-Hydroxymethyl-12-methylbenz(a)anthracene7-(Hydroxymethyl)-12-methylbenz[a]anthracene12-Methylbenz(a)anthracene-7-methanol7-(Hydroxymethyl)-12-methylbenz(a)anthraceneL6MWC2VTY97-HM-12-MBADTXSID20205353BENZ(a)ANTHRACENE-7-METHANOL, 12-METHYL-12-Methylbenz[a]anthracene-7-methanolBenz[a]anthracene-7-methanol, 12-methyl-
Show more names
7-OHM-MBA7-HM-12MBA7-OHM-12-MBA7-HYDROXYMETHYL-12-METHYLBENZANTHRACENE
RefChem:106236DTXCID20127844(12-methylbenzo[a]anthracen-7-yl)methanolCCRIS 1082BRN 2056478(12-methyltetraphen-7-yl)methanolCHEBI:82559DB-009538
Database identifiers
- CAS
568-75-2- PubChem CID
- 11285
- DTXSID
DTXSID20205353
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 365
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 162 · 162-163 °C
- Boiling point
- 375.4 °C · 375.4°C (rough estimate)
- Density
- 1.0523 · 1.0523 (rough estimate)
- refractive index
- 1.67 · 1.6700 (estimate)
- pka
- 14.38 · 14.38±0.10(Predicted)
Chemistry & industry
Pharmacology
Metabolism/Metabolites7-Hydroxymethyl-12-methylbenz[a]anthracene is a known human metabolite of 7,12 Dimethylbenzanthracene.
Cellular LocationsMembrane
Suppliers1 total
SYNCHEM-OHG[email protected]
Additional notes
DefinitionChEBI: 7-Hydroxymethyl-12-methylbenz[a]anthracene is a member of phenanthrenes.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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